4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol

C75H86Ir3N7O4-3 — CID 157395133

IUPAC4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H20N3.C22H15N2.C14H15N2.C11H24O2.C5H12O2.3Ir/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;/h4-13,15H,1-3H3;1-12,14-16H;4-7,9-10H,1-3H3;8-9,12-13H,7H2,1-6H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;
InChIKeyNUALVVIBQMJXSZ-UHFFFAOYSA-N
MW1726.21 g/mol
LogP16.17
Rot. Bonds11

About 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol

4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol (PubChem CID 157395133) has the molecular formula C75H86Ir3N7O4-3 and a molecular weight of 1726.21 g/mol. Its IUPAC name is 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol.

Molecular Properties

Compound Name4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
PubChem CID157395133
Molecular FormulaC75H86Ir3N7O4-3
Molecular Weight1726.21 g/mol
Exact Mass1727.56
IUPAC Name4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H20N3.C22H15N2.C14H15N2.C11H24O2.C5H12O2.3Ir/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;/h4-13,15H,1-3H3;1-12,14-16H;4-7,9-10H,1-3H3;8-9,12-13H,7H2,1-6H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;
InChIKeyNUALVVIBQMJXSZ-UHFFFAOYSA-N
XLogP16.17
TPSA163.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.21
LogP ≤ 516.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
The IUPAC name of 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol (CID 157395133) is 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol.
What is the SMILES notation for 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
The canonical SMILES for 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)c1cc(-c2[c-]cccc2)ncn1.CC(O)CC(C)O.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
The InChIKey is NUALVVIBQMJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N3.C22H15N2.C14H15N2.C11H24O2.C5H12O2.3Ir/c1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-14(2,3)13-9-12(15-10-16-13)11-7-5-4-6-8-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;/h4-13,15H,1-3H3;1-12,14-16H;4-7,9-10H,1-3H3;8-9,12-13H,7H2,1-6H3;4-7H,3H2,1-2H3;;;/q3*-1;;;;;.
What are the key properties of 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol?
4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol has a molecular weight of 1726.21 g/mol, XLogP of 16.17, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-phenylpyrimidine;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;3,5-diphenyl-2-phenylpyrazine;tris(iridium);pentane-2,4-diol;2,2,6,6-tetramethylheptane-3,5-diol is sourced from PubChem (CID 157395133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).